ChemFOnt: Showing chemical card for 9-methylicosanoic acid (CFc000319910)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:47:43 UTC

Chemfont ID

CFc000319910

Molecule Identification

Common Name

9-methylicosanoic acid

Definition

CC(CCCCCCCC(=O)O)CCCCCCCCCCC is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₄₂O₂

Average Molecular Weight

326.565

Monoisotopic Molecular Weight

326.318480592

IUPAC Name

9-methylicosanoic acid

Traditional Name

9-methylicosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(C)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-11-14-17-20(2)18-15-12-10-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)

InChI Key

BSQDDXJZJJOYPH-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.6e-05 g/L	ALOGPS
logP	8.89	ALOGPS
logP	8.32	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	100.04 m³·mol⁻¹	ChemAxon
Polarizability	44.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154337222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-methylicosanoic acid (CFc000319910)

MOL for CFc000319910 (9-methylicosanoic acid)

3D MOL for CFc000319910 (9-methylicosanoic acid)

3D SDF for CFc000319910 (9-methylicosanoic acid)

3D-SDF for CFc000319910 (9-methylicosanoic acid)

PDB for CFc000319910 (9-methylicosanoic acid)

3D PDB for CFc000319910 (9-methylicosanoic acid)

SMILES for CFc000319910 (9-methylicosanoic acid)

INCHI for CFc000319910 (9-methylicosanoic acid)

Structure for CFc000319910 (9-methylicosanoic acid)

3D Structure for CFc000319910 (9-methylicosanoic acid)